N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine

C12H24ClN — CID 102905419

IUPACN-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNC/C=C/CCl)C(C)C
InChIInChI=1S/C12H24ClN/c1-10(2)12(11(3)4)9-14-8-6-5-7-13/h5-6,10-12,14H,7-9H2,1-4H3/b6-5+
InChIKeyKFMCQYWGUQAFBH-AATRIKPKSA-N
MW217.78 g/mol
LogP3.30
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102905419) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102905419
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNC/C=C/CCl)C(C)C
InChIInChI=1S/C12H24ClN/c1-10(2)12(11(3)4)9-14-8-6-5-7-13/h5-6,10-12,14H,7-9H2,1-4H3/b6-5+
InChIKeyKFMCQYWGUQAFBH-AATRIKPKSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102905419) is N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine is CC(C)C(CNC/C=C/CCl)C(C)C.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is KFMCQYWGUQAFBH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H24ClN/c1-10(2)12(11(3)4)9-14-8-6-5-7-13/h5-6,10-12,14H,7-9H2,1-4H3/b6-5+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 217.78 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102905419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).